Where can I find the structure of a compound from its name or formula?


The following books, CD's, and Web sites contain indexes that allow you to find the structure of a compound from its name or its chemical formula.

chemVISU (Marco Ziegler, Fribourg University)
The chemVISU project is a 600 MB collection of Chime and animated GIF chemical structures and reactions. Most of the structures are simply linked by name, but in some cases annotation is provided. An introduction to multimedia molecular structures is also included. All content is displayed in a popup framed window which makes navigation and linking of subpages difficult. The site freely mixes English and German pages.
http://sgich1.unifr.ch/visu.html (01/01/00)

CS Chemfinder (Cambridge Software)
Chemfinder is the most comprehensive resource for chemical compound data on the Web at this time. Enter the formula, name, molecular weight, or even a drawn structure fragment of a compound and this database fills in the blanks and returns structural formulas and a few other properties, along with compound-specific MSDS links. The database presently contains over 75000 compounds, although detailed data is available only for a few thousand of the most common compounds. Cambridge provides a free browser plugin that allows you to draw the molecular structure you're searching for in the browser window. If you find yourself using the database regularly, the site will require you to register (registration is free). Searches are (quite reasonably) restricted for bandwidth considerations. A commercial version of the database doesn't have these restrictions.
http://chemfinder.camsoft.com (7/25/98)

Drug Database (Jinno Laboratories)
Detailed information about dozens of common drugs, include chemical structures, UV spectra, apparatus and parameters for chromatographic separation, physical properties, and activity type. The database has not been updated since March, 1996.
http://chrom.tutms.tut.ac.jp/JINNO/DRUGDATA/00alphabet.html (7/29/98)

FlavorNet (Terry Acree, Heinrich Arn, Cornell University)
What makes popcorn smell like popcorn? Get the answers at Cornell University's FlavorNet, a molecular structure database indexed by flavor. To view the structures as rotating 3D models, pick up the MDL Chime plugin.
http://www.nysaes.cornell.edu/flavornet/ (4/05/98)

HazDat Database (Center for Disease Control)
The Agency for Toxic Substances and Disease Registry at the Center for disease control provides a searchable and browseable database of hazardous substances. Each entry includes a Chime molecular structure of the toxin, an NFPA label, health effects, information about medical tests for exposure, and links to relevant Material Safety Data Sheet and Chemfinder resources.
http://www.atsdr.cdc.gov/hazdat.html (4/29/98)

Malathion Module Structures Homepage (Lawrence Livermore National Laboratory)
This collection of protein and small molecule structures contains common pesticides, medicines, poisons, and drugs in Chime format.
http://ep.llnl.gov/msds/pdb/pdb-structures.html (7/25/98)

NIST Chemistry WebBook (National Institute of Standards and Technology)
Property and spectral data for elements, organic compounds, and small inorganic compounds can be retrieved by chemical formula, name, partial formula, CAS registry number, molecular weight, or by thermochemical properties. The database includes thermochemical data (enthalpies, entropies, heat capacities, ...) for several phases and for reactions and phase transitions, ion energetics data (ionization energies, electron affinities, ...) and spectroscopic information (IR, UV, visible, and mass spectra).
http://webbook.nist.gov/chemistry/ (7/25/98)

The Merck Index (Merck & Co.)
This 2300 page book contains over 10000 compound entries. It is now available on CD ROM. The entries include chemical formulas and structures, physical properties such as density and solubility, references on syntheses, and toxicity and therapeutic category.
http://www.merck.com/faq/faq.html#mindex (11/12/98)

Top 20 Hazardous Substances (Center for Disease Control)
Arsenic, lead, and mercury are chemical public enemies 1, 2, and 3, according to the Agency for Toxic Substances and Disease Registry (ATSDR) at the Center for Disease Control. ATSDR's annual ranking of toxins includes descriptions for each substance, possible means of exposure, health effects by level of exposure, and EPA recommendations.
http://www.atsdr.cdc.gov/cxcx3.html (11/19/99)

Author: Fred Senese senese@antoine.frostburg.edu



General Chemistry Online! Where can I find the structure of a compound from its name or formula?

Copyright © 1997-2010 by Fred Senese
Comments & questions to fsenese@frostburg.edu
Last Revised 08/17/15.URL: http://antoine.frostburg.edu/chem/senese/101/compounds/faq/print-finding-structures.shtml